2,5-dibutoxy-4-diazo-1-phenylpiperidine

C19H29N3O2 — CID 20511434

IUPAC2,5-dibutoxy-4-diazo-1-phenylpiperidine
SMILESCCCCOC1CN(c2ccccc2)C(OCCCC)CC1=[N+]=[N-]
InChIInChI=1S/C19H29N3O2/c1-3-5-12-23-18-15-22(16-10-8-7-9-11-16)19(14-17(18)21-20)24-13-6-4-2/h7-11,18-19H,3-6,12-15H2,1-2H3
InChIKeyMXAIGYGUBFHZGT-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.90
Rot. Bonds9

About 2,5-dibutoxy-4-diazo-1-phenylpiperidine

2,5-dibutoxy-4-diazo-1-phenylpiperidine (PubChem CID 20511434) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2,5-dibutoxy-4-diazo-1-phenylpiperidine.

Molecular Properties

Compound Name2,5-dibutoxy-4-diazo-1-phenylpiperidine
PubChem CID20511434
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2,5-dibutoxy-4-diazo-1-phenylpiperidine
SMILESCCCCOC1CN(c2ccccc2)C(OCCCC)CC1=[N+]=[N-]
InChIInChI=1S/C19H29N3O2/c1-3-5-12-23-18-15-22(16-10-8-7-9-11-16)19(14-17(18)21-20)24-13-6-4-2/h7-11,18-19H,3-6,12-15H2,1-2H3
InChIKeyMXAIGYGUBFHZGT-UHFFFAOYSA-N
XLogP3.90
TPSA58.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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[(2S)-2-butoxycyclopropyl]benzene
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(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline
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1-benzyl-3-pentoxypyrrolidine-2,5-dione
CID 67816194
1-phenyl-5-propoxypyrazolidine
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(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
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CID 13025491

Frequently Asked Questions

What is the IUPAC name of 2,5-dibutoxy-4-diazo-1-phenylpiperidine?
The IUPAC name of 2,5-dibutoxy-4-diazo-1-phenylpiperidine (CID 20511434) is 2,5-dibutoxy-4-diazo-1-phenylpiperidine.
What is the SMILES notation for 2,5-dibutoxy-4-diazo-1-phenylpiperidine?
The canonical SMILES for 2,5-dibutoxy-4-diazo-1-phenylpiperidine is CCCCOC1CN(c2ccccc2)C(OCCCC)CC1=[N+]=[N-].
What is the InChIKey of 2,5-dibutoxy-4-diazo-1-phenylpiperidine?
The InChIKey is MXAIGYGUBFHZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-5-12-23-18-15-22(16-10-8-7-9-11-16)19(14-17(18)21-20)24-13-6-4-2/h7-11,18-19H,3-6,12-15H2,1-2H3.
What are the key properties of 2,5-dibutoxy-4-diazo-1-phenylpiperidine?
2,5-dibutoxy-4-diazo-1-phenylpiperidine has a molecular weight of 331.46 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutoxy-4-diazo-1-phenylpiperidine is sourced from PubChem (CID 20511434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).